1-(cyclohexylmethyl)-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 419100
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)OCCC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCN1CCCOC1=O
• InChI: InChI=1S/C19H31N3O4/c23-17-8-7-16(14-22(17)13-15-5-2-1-3-6-15)18(24)20-9-11-21-10-4-12-26-19(21)25/h15-16H,1-14H2,(H,20,24)
• InChIKey: NLEPSVVRMYEWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.680321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7515687
• LogD (pH = 7.4): 0.7515689
• Log P: 0.7515689
• 摩尔折射率: 97.1157 cm^3
• 极化性: 37.911564 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.63
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6